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51.
Prof. Dr. Arun K. Ghosh Dr. Margherita Brindisi Dr. Yu-Chen Yen Emma K. Lendy Dr. Satish Kovela Emilio Leal Cárdenas Dr. Bhavanam Sekhara Reddy Dr. Kalapala Venketeswara Rao Deborah Downs Dr. Xiangping Huang Dr. Jordan Tang Prof. Dr. Andrew D. Mesecar 《ChemMedChem》2019,14(5):545-560
Herein we present the design, synthesis, and biological evaluation of potent and highly selective β-secretase 2 (memapsin 1, beta-site amyloid precursor protein cleaving enzyme 2, or BACE 2) inhibitors. BACE2 has been recognized as an exciting new target for type 2 diabetes. The X-ray structure of BACE1 bound to inhibitor 2 a {N3-[(1S,2R)-1-benzyl-2-hydroxy-3-[[(1S,2S)-2-hydroxy-1-(isobutylcarbamoyl)propyl]amino]propyl]-5-[methyl(methylsulfonyl)amino]-N1-[(1R)-1-phenylpropyl]benzene-1,3-dicarboxamide} containing a hydroxyethylamine isostere was determined. Based on this structure, a computational docking study was performed which led to inhibitor 2 a -bound BACE2 models. These were used to optimize the potency and selectivity of inhibitors. A systematic structure–activity relationship study led to the identification of determinants of the inhibitors’ potency and selectivity toward the BACE2 enzyme. Inhibitors 2 d [N3-[(1S,2R)-1-benzyl-2-hydroxy-3-[[(1S,2S)-2-hydroxy-1-(isobutylcarbamoyl)pentyl]amino]propyl]-N1-methyl-N1-[(1R)-1-phenylpropyl]benzene-1,3-dicarboxamide; Ki=0.031 nm , selectivity over BACE1: ≈174 000-fold] and 3 l [N1-((2S,3R)-3-hydroxy-1-phenyl-4-((3-(trifluoromethyl)benzyl)amino)butan-2-yl)-N3,5-dimethyl-N3-((R)-1-phenylethyl)isophthalamide; Ki=1.6 nm , selectivity over BACE1: >500-fold] displayed outstanding potency and selectivity. Inhibitor 3 l is nonpeptide in nature and may pave the way to the development of a new class of potent and selective BACE2 inhibitors with clinical potential. 相似文献
52.
Erick Scheuermann Ivette Seguel Adolfo Montenegro Rubn O Bustos Emilio Hormazbal Andrs Quiroz 《Journal of the science of food and agriculture》2008,88(3):485-492
BACKGROUND: ‘Murtilla’, ‘mutilla’ or ‘murta’ (Ugni molinae Turcz) is a native Chilean species that produces a small berry fruit with a special aroma, whose volatile compounds have not yet been identified. The fruit may be consumed raw and also as jams, juice, canned products, confections and liquor. RESULTS: At the beginning and end of the storage, 24 volatile compounds were identified in murtilla fruit aroma and the concentration of these compounds in murtilla fruit ranged from 1.2 to 250.5 µg kg?1 fresh weight. Methyl 2‐methyl butanoate, ethyl butanoate, ethyl 2‐methyl butanoate, methyl hexanoate, ethyl hexanoate, methyl benzoate and ethyl benzoate were the major components, all of which have been reported as potent odors in other aromatic fruits. Based on estimated odor activity value, the most potent compound in the murtilla fruit aroma were ethyl hexanoate and 4‐methoxy‐2,5‐dimethyl‐furan‐3‐one. The statistical analysis showed that the storage produced a distinct effect on the same volatile compounds released from the murtilla ecotypes. CONCLUSION: The volatile compounds identified in murtilla fruit aroma, which may be described as fruity, sweet and floral, have been found in other aromatic fruits. Concerning the aroma, the murtilla fruit from ecotype 19‐1 was shown to be the best in cooled storage. Copyright © 2007 Society of Chemical Industry 相似文献
53.
Daniele Naviglio Fabiana Pizzolongo Lydia Ferrara Alejandro Aragòn Antonello Santini 《Journal of the science of food and agriculture》2008,88(14):2414-2420
BACKGROUND: Lycopene, a precursor of β‐carotene with a well‐known antioxidant activity, contained in many natural products such as tomato (Lycopersicon esculentum Mill.), watermelon, red pepper and papaya, is usually recovered from natural vegetal sources using organic solvents and a purification step. In this paper an innovative process for the extraction of pure lycopene from tomato waste in water that uses the Naviglio® extractor and water as extracting phase is presented. RESULTS: Lycopene was obtained in the all‐trans form at a very high grade of purity, not less than 98% (w/w), with an average recovery of 14% (w/w). The availability of high‐purity trans‐lycopene allowed measurement of the molar absorption coefficient. An alternative procedure for high‐performance liquid chromatographic analysis using a phenyl‐hexyl silicone phase as inverse phase and a linear gradient in water and acetonitrile is also described. CONCLUSIONS: The use of water as extracting phase considerably reduces the cost of the entire process when compared with the commonly used solvent‐based procedure or with the newer supercritical extraction process of lycopene from tomato waste. Lycopene, not soluble in water, was recovered in a quasi‐crystalline solid form and purified by solid‐phase extraction using a small amount of organic solvent. Copyright © 2008 Society of Chemical Industry This article was published online on September 15, 2008. Errors in Figures 2 ‐ 4 were subsequently identified. The publishers wish to apologise for these errors. This notice is included in the online and print versions to indicate that both have been corrected [September 19, 2008] 相似文献
54.
The equity implications of alternative climate policy measures are an essential issue to be considered in the design of future international agreements to tackle global warming. This paper specifically analyses the future path of emissions and income distribution and its determinants in different scenarios. Whereas our analysis is driven by tools which are typically applied in the income distribution literature and which have recently been applied to the analysis of CO2 emissions distribution, a new methodological approach is that our study is driven by simulations run with the popular regionalised optimal growth climate change model RICE99 over the 1995–2105 period. We find that the architecture of environmental policies, the implementation of flexible mechanisms and income concentration are key determinants of emissions distribution over time. In particular we find a robust positive relationship between measures of inequalities in the distribution of emissions and income and that their magnitude will essentially depend on technological change. 相似文献
55.
Emilio Fortunato Campana Giampaolo Liuzzi Stefano Lucidi Daniele Peri Veronica Piccialli Antonio Pinto 《Optimization and Engineering》2009,10(4):533-555
The aim of this paper is to solve optimal design problems for industrial applications when the objective function value requires
the evaluation of expensive simulation codes and its first derivatives are not available. In order to achieve this goal we
propose two new algorithms that draw inspiration from two existing approaches: a filled function based algorithm and a Particle
Swarm Optimization method. In order to test the efficiency of the two proposed algorithms, we perform a numerical comparison
both with the methods we drew inspiration from, and with some standard Global Optimization algorithms that are currently adopted
in industrial design optimization. Finally, a realistic ship design problem, namely the reduction of the amplitude of the
heave motion of a ship advancing in head seas (a problem connected to both safety and comfort), is solved using the new codes
and other global and local derivative-free optimization methods. All the numerical results show the effectiveness of the two
new algorithms. 相似文献
56.
Guillermo Gómez Graciano Martínez José L. Gálvez Raúl Gila Raquel Cuevas Jesús Maellas Emilio Bueno 《International Journal of Hydrogen Energy》2009
Hydrogen is considered as the optimal carrier for the surplus energy storage from renewable resources. Although hydrogen and its application in fuel cell is considered as a high-cost energy system, some cost-efficient solutions have been found for their use in stand-alone applications, which usually depend on the variability of renewable sources that have to be oversized in order to reduce their dependence on external energy sources. This paper shows the results from the simulation of several alternatives of introducing hydrogen technologies to increase the independence of a remote-telecom application fed by photovoltaic panels. Hydrogen is obtained by electrolysis and it is used in a fuel cell when the renewable energy source is not enough to maintain the stand-alone application. TRNSYS simulation environment has been used for evaluating the proposed alternatives. The results show that the best configuration option is that considering the use of hydrogen as a way to storage the surplus of radiation and the management system can vary the number of photovoltaic panels assigned to feed the hydrogen generation, the batteries or the telecom application. 相似文献
57.
Coupled reliability model of biodeterioration, chloride ingress and cracking for reinforced concrete structures 总被引:1,自引:0,他引:1
Emilio Bastidas-Arteaga Mauricio Snchez-Silva Alaa Chateauneuf Moema Ribas Silva 《Structural Safety》2008,30(2):110-129
Maintaining and operating civil infrastructure systems has been recognized as a critical issue worldwide. Among all possible causes of safety reduction during the structural lifetime, deterioration is particularly important. Structural deterioration is usually a slow time-dependent process controlled by safety and operation threshold specifications. This paper presents a model of RC deterioration by coupling biodeterioration (i.e., chemical, physical and mechanical action of live organisms), steel corrosion, and concrete cracking. The final purpose of the model is to compute the reduction of the concrete section and the area of steel reinforcement in order to assess the change of structural capacity with time. Given the uncertainties in both the parameters and the model, the probabilistic nature of loads, the material properties and the diffusion process are taken into account to evaluate structural reliability. The model is illustrated with an example where the inelastic behavior of a pile subject to random loading is considered. The results of the analysis have shown that the effect of biodeterioration on the structural performance is significant and can cause an important reduction of its lifetime. On the whole, the paper states that modeling the effects of biodeterioration in RC structures should be included as part of infrastructure planning and design, especially, when they are located in aggressive environments. 相似文献
58.
We study how to build optimal light-field or plenoptic models. We quantify geometric errors in light-field representations and show how geometric error bounds directly affect rendering artifacts. Artifacts depend on how the light-field is parameterized, stored, reconstructed and rendered. We present the rendering artifacts and relate them to the presence of geometric errors in the four most common light-field implementations.We show how to optimize a light-field model. We take an arbitrary bounded object and construct the best possible representation using each of the four parameterizations. The best representation has the least geometric error bounds. We use two geometric errors, a positional and a directional error. We also quantify pixelation artifacts. Our analysis is useful to decide how to build a light-field model. It helps select a parameterization, build an optimal representation, and choose the samplings of the parameter spaces so that geometric errors and rendering artifacts are minimized. 相似文献
59.
Emilio Marengo Valentina Longo Elisa Robotti Marco Bobba Fabio Gosetti Orfeo Zerbinati Silvana Di Martino 《应用聚合物科学杂志》2008,109(6):3975-3982
Principal component regression (PCR), partial least squares (PLS), StepWise ordinary least squares regression (OLS), and back‐propagation artificial neural network (BP‐ANN) are applied here for the determination of the propylene concentration of a set of 83 production samples of ethylene–propylene copolymers from their infrared spectra. The set of available samples was split into (a) a training set, for models calculation; (b) a test set, for selecting the correct number of latent variables in PCR and PLS and the end point of the training phase of BP‐ANN; (c) a production set, for evaluating the predictive ability of the models. The predictive ability of the models is thus evaluated by genuine predictions. The model obtained by StepWise OLS turned out to be the best one, both in fitting and prediction. The study of the breakdown number of samples to be included in the training set showed that at least 52 experiments are necessary to build a reliable and predictive calibration model. It can be concluded that FTIR spectroscopy and OLS can be properly employed for monitoring the synthesis or the final product of ethylene–propylene copolymers, by predicting the concentration of propylene directly along the process line. © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2008 相似文献
60.
J. Baltasar García Perez-Schofield Emilio García Rosell Francisco Ortín Soler Manuel Prez Cota 《Journal of Visual Languages and Computing》2008,19(3):380-398
In this article, an ongoing research project held in the Computer Science department of the University of Vigo is described. Its main objective is to develop an interactive object-oriented environment, serving as a vehicle for learning object-oriented programming. It currently consists of a virtual machine, an assembler, compilers for two high-level programming languages, and an educational visual programming environment. Its main characteristics are (a) the support of prototype-based object orientation, which is a model of object orientation that actually wraps the class-based model; (b) the support for object persistence, which simplifies all input/output issues to the minimum, and (c) the availability of a new visual programming environment is an invaluable help. We the authors think that the combination of all of these possibilities, will lead to an interesting, useful tool that would be recommended for object-oriented teaching. The whole system has been successfully employed in a number of different courses, allowing students to concentrate on objects and their relationships from the very beginning, and thus helping them to achieve a high degree of knowledge about the object-oriented programming paradigm. 相似文献